Metadata-Version: 2.2
Name: qc-cuGBasis
Version: 1.0.3a1
Summary: High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs. 
Keywords: cuda,molecular basis functions,high-performance computing,quantum chemistry
Author-Email: QC-Devs Community <qcdevs@gmail.com>
License:                    GNU LESSER GENERAL PUBLIC LICENSE
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Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Environment :: GPU :: NVIDIA CUDA :: 10.2
Classifier: Environment :: GPU :: NVIDIA CUDA :: 11.8
Classifier: Environment :: GPU :: NVIDIA CUDA :: 12 :: 12.2
Project-URL: Homepage, https://github.com/theochem/cugbasis
Project-URL: Source, https://github.com/theochem/cugbasis
Project-URL: Issues, https://github.com/theochem/cugbasis/issues
Project-URL: Documentation, https://cugbasis.qcdevs.org/
Requires-Python: >=3.9
Requires-Dist: numpy>=1.24
Requires-Dist: pybind11>=2.9
Requires-Dist: qc-iodata
Provides-Extra: docs
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Requires-Dist: sphinx_autodoc_typehints; extra == "docs"
Requires-Dist: nbsphinx; extra == "docs"
Requires-Dist: nbsphinx_link; extra == "docs"
Description-Content-Type: text/markdown


<div style="text-align:left">
  <!-- <h1 style="margin-right: 20px;">The cuGBasis Library</h1> -->
  <img src="https://github.com/theochem/cugbasis/blob/main/doc/cuGBasis_Logo.jpeg?raw=true" alt="Logo" width="500">
</div>

[![Python Version](https://img.shields.io/badge/python-3.9%2B-blue.svg)](https://docs.python.org/3/whatsnew/3.9.html)
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## About
CuGBasis is a free, and open-source C++/CUDA and Python library for computing efficient computation of scalar, vector, and matrix quantities
using NVIDIA GPU's in quantum chemistry. It is highly-optimized and vectorized, making it useful for cases
where efficiency matters. 

CuGBasis can compute the molecular orbitals, electron density (and its derivatives), electrostatic
potentials and many other types of quantum chemistry descriptors and  can read various wave-function formats (wfn, wfx, molden and fchk) using 
IOData and supports up-to g-type orbitals. 

See the website for more information: [cuGBasis](https://cugbasis.qcdevs.org)

To report any issues or ask questions, either [open an issue](
https://github.com/theochem/cuGBasis/issues/new) or email [qcdevs@gmail.com]().


## Installation

Python 3.9 (or higher), CMake and CUDA is mandatory for installation.
`qc-cuGBasis` can be installed using `pip`:

```bash
pip install qc-cuGBasis
```
For more detailed installations, please see the website.

## Citation
Please use the following citation in any publication:

```
 @article{cugbasis,
    author = {Tehrani, Alireza and Richer, Michelle and Heidar-Zadeh, Farnaz},
    title = "{CuGBasis: High-performance CUDA/Python library for efficient computation of quantum chemistry density-based descriptors for larger systems}",
    journal = {The Journal of Chemical Physics},
    volume = {161},
    number = {7},
    pages = {072501},
    year = {2024},
    month = {08},
    issn = {0021-9606},
    doi = {10.1063/5.0216781},
    url = {https://doi.org/10.1063/5.0216781},
}
```

